| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1980) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | S01AD02 |
| UNII: | RMW9V5RW38 |
Structure
| InChI Key | VSQQQLOSPVPRAZ-RRKCRQDMSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C10H11F3N2O5 |
| Molecular Weight | 296.2 |
| AlogP | -0.8 |
| Hydrogen Bond Acceptor | 6.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 104.55 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 20.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Transferase
|
- | 2000 | - | 97000 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 65 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Colorectal Neoplasms | 4 | D015179 | ClinicalTrials |
| Colorectal Neoplasms | 4 | D015179 | FDA |
| Colorectal Neoplasms | 4 | D015179 | ClinicalTrials |
| Esophageal Neoplasms | 3 | D004938 | ClinicalTrials |
| Breast Neoplasms | 2 | D001943 | ClinicalTrials |
| Breast Neoplasms | 2 | D001943 | ClinicalTrials |
| Cholangiocarcinoma | 2 | D018281 | ClinicalTrials |
| Rectal Neoplasms | 1 | D012004 | ClinicalTrials |
| Rectal Neoplasms | 1 | D012004 | ClinicalTrials |
Related Entries
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 70-00-8 |
| ChEBI | 75179 |
| ChEMBL | CHEMBL1129 |
| DrugBank | DB00432 |
| DrugCentral | 2743 |
| EPA CompTox | DTXSID4046602 |
| FDA SRS | RMW9V5RW38 |
| Human Metabolome Database | HMDB0014576 |
| Guide to Pharmacology | 8697 |
| KEGG | D00391 |
| PharmGKB | PA451775 |
| PubChem | 6256 |
| SureChEMBL | SCHEMBL3479 |
| ZINC | ZINC000003842753 |
CONTENTS